Summary

IMPPAT Phytochemical identifier: IMPHY015576

Phytochemical name: (R)-3,4-Dihydro-8-hydroxy-3-tridecyl-1H-2-benzopyran-1-one

Synonymous chemical names:
coumarin, iso,8-hydroxy-3-tridecyl-3,4-dihydro

External chemical identifiers:
CID:71424251, SureChEMBL:SCHEMBL20741298

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Chemical structure information

SMILES:
CCCCCCCCCCCCCC1OC(=O)c2c(C1)cccc2O

InChI:
InChI=1S/C22H34O3/c1-2-3-4-5-6-7-8-9-10-11-12-15-19-17-18-14-13-16-20(23)21(18)22(24)25-19/h13-14,16,19,23H,2-12,15,17H2,1H3

InChIKey:
GEFWCROCDVGECH-UHFFFAOYSA-N

DeepSMILES:
CCCCCCCCCCCCCCOC=O)ccC6)cccc6O

Functional groups:
cC(=O)OC, cO

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1OCCc2ccccc21

Scaffold Graph/Node level:
OC1OCCC2CCCCC21

Scaffold Graph level:
CC1CCCC2CCCCC12

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Organoheterocyclic compounds

ClassyFire Class: Benzopyrans

ClassyFire Subclass: 2-benzopyrans

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP Classifier Superclass: Coumarins

NP Classifier Class: Isocoumarins

NP-Likeness score: 1.188

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Chemical structure download